methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C12H20N4O3S — CID 63033297

IUPACmethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCn1c(SCCC(NC2CC2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H20N4O3S/c1-3-16-11(18)14-15-12(16)20-7-6-9(10(17)19-2)13-8-4-5-8/h8-9,13H,3-7H2,1-2H3,(H,14,18)
InChIKeyRWWUEKAXGAZGTH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.37
Rot. Bonds8

About methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate

methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (PubChem CID 63033297) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
PubChem CID63033297
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
SMILESCCn1c(SCCC(NC2CC2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H20N4O3S/c1-3-16-11(18)14-15-12(16)20-7-6-9(10(17)19-2)13-8-4-5-8/h8-9,13H,3-7H2,1-2H3,(H,14,18)
InChIKeyRWWUEKAXGAZGTH-UHFFFAOYSA-N
XLogP0.37
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033299
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 55144175
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62883112
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate (CID 63033297) is methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is CCn1c(SCCC(NC2CC2)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
The InChIKey is RWWUEKAXGAZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-16-11(18)14-15-12(16)20-7-6-9(10(17)19-2)13-8-4-5-8/h8-9,13H,3-7H2,1-2H3,(H,14,18).
What are the key properties of methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate?
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 63033297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).